8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 841256
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1c(cc(c(c1)OC)O)Cl)C
• Canonical SMILES: COc1cc(CN2CCN3C(C2)C(=O)N(CC3)C)c(cc1O)Cl
• InChI: InChI=1S/C16H22ClN3O3/c1-18-3-5-20-6-4-19(10-13(20)16(18)22)9-11-7-15(23-2)14(21)8-12(11)17/h7-8,13,21H,3-6,9-10H2,1-2H3
• InChIKey: YCPDHAXOZYOREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(2-chloro-4-hydroxy-5-methoxybenzyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 9.175885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87081605
• LogD (pH = 7.4): 0.7345429
• Log P: 0.9290269
• 摩尔折射率: 89.3762 cm^3
• 极化性: 34.731197 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.83
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3